ethyl 6-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl 6-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl 6-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: 6-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl 6-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: 6-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C19H26FN4O5S+ MolecularWeight: 441.496943

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)NC1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C19H25FN4O5S/c1-2-29-18(25)16-12-21-19(26)22-17(16)13-23-8-3-9-24(11-10-23)30(27,28)15-6-4-14(20)5-7-15/h4-7H,2-3,8-13H2,1H3,(H2,21,22,26)/p+1